5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H26N8OS — CID 118012132

IUPAC5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3C4CCC3COC4)nc3c(CN4CCNCC4)csc23)cn1
InChIInChI=1S/C21H26N8OS/c22-20-24-7-13(8-25-20)17-19-18(14(12-31-19)9-28-5-3-23-4-6-28)27-21(26-17)29-15-1-2-16(29)11-30-10-15/h7-8,12,15-16,23H,1-6,9-11H2,(H2,22,24,25)
InChIKeyFOQZPAYSIRBGOQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.50
Rot. Bonds4

About 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118012132) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118012132
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3C4CCC3COC4)nc3c(CN4CCNCC4)csc23)cn1
InChIInChI=1S/C21H26N8OS/c22-20-24-7-13(8-25-20)17-19-18(14(12-31-19)9-28-5-3-23-4-6-28)27-21(26-17)29-15-1-2-16(29)11-30-10-15/h7-8,12,15-16,23H,1-6,9-11H2,(H2,22,24,25)
InChIKeyFOQZPAYSIRBGOQ-UHFFFAOYSA-N
XLogP1.50
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118012132) is 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3C4CCC3COC4)nc3c(CN4CCNCC4)csc23)cn1.
What is the InChIKey of 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is FOQZPAYSIRBGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c22-20-24-7-13(8-25-20)17-19-18(14(12-31-19)9-28-5-3-23-4-6-28)27-21(26-17)29-15-1-2-16(29)11-30-10-15/h7-8,12,15-16,23H,1-6,9-11H2,(H2,22,24,25).
What are the key properties of 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 438.56 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118012132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).